Geometry & MOs

Info

ID:	44622
PubChem CID:	10504515
Reduced:	N3O5H23C27 (1)
Stoich.:	A3B5C23D27 (1)
Weight, g/mol:	469.167142
ΔH_f, kcal/mol:	-102.34
Dipole, Da:	4.12
IP(EA), eV:	-8.78(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[(2R)-2-amino-3-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-oxopropyl]pyridin-3-yl] benzenesulfonate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC(=O)N/C(=N/C(=O)OCC2=CC=CC=C2)/NC3=CC=CC4=C3C=CC=C4O

DOS

IR

Vibrations